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| Vxc_worker (symmMatrix &D_, const IntegralInfo &integralInfo_, const BasisInfoStruct &basisInfo_, const Molecule &molecule_, const Dft::GridParams &gridParams_, int noOfElectrons_, const triangMatrix &invCholFactor_, bool doInvCholFactorTransformation_, mat::SizesAndBlocks const &matrix_size_block_info_, std::vector< int > const &permutationHML_, std::vector< int > const &inversePermutationHML_) |
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void | ComputeMatrix (ergo_real param, symmMatrix &result) const |
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◆ Vxc_worker()
Vxc_worker::Vxc_worker |
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symmMatrix & |
D_, |
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const IntegralInfo & |
integralInfo_, |
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const BasisInfoStruct & |
basisInfo_, |
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const Molecule & |
molecule_, |
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const Dft::GridParams & |
gridParams_, |
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int |
noOfElectrons_, |
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const triangMatrix & |
invCholFactor_, |
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bool |
doInvCholFactorTransformation_, |
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mat::SizesAndBlocks const & |
matrix_size_block_info_, |
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std::vector< int > const & |
permutationHML_, |
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std::vector< int > const & |
inversePermutationHML_ |
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inline |
◆ ComputeMatrix()
References basisInfo, D, do_output(), doInvCholFactorTransformation, getXC_mt(), grid_free_files(), gridParams, Dft::GridParams::hicuParams, integralInfo, invCholFactor, LOG_AREA_SCF, LOG_CAT_INFO, matrix_size_block_info, Dft::HiCuGridParams::maxError, molecule, noOfElectrons, permutationHML, and mat::transpose().
◆ basisInfo
◆ doInvCholFactorTransformation
bool Vxc_worker::doInvCholFactorTransformation |
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◆ gridParams
◆ integralInfo
◆ invCholFactor
◆ matrix_size_block_info
◆ molecule
◆ noOfElectrons
int Vxc_worker::noOfElectrons |
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private |
◆ permutationHML
std::vector<int> const& Vxc_worker::permutationHML |
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private |
The documentation for this class was generated from the following file: